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BDBM50612918

E3L063118
Internal ID: BDB063118
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063118/BDB063118.sdf
Basic Properties
Compound ID
E3L063118
Internal ID
BDB063118
Molecular formula
C27H31N7O3S
Molecular weight
533.658000
Exact mass
533.220909
XLogP
4.9532
TPSA
105.6000
HBA / HBD
10 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VZSXVSXSMKEFRN-UHFFFAOYSA-N
SMILES
COc1cnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
Aliases
BDBM50612918 (preferred) Tert-butyl 4-[[6-[[4-(1,3-benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (source_name) BDBM50612918 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50612918 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612918 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171350076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2scnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063118/BDB063118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063118/BDB063118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063118/BDB063118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063118/BDB063118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063118/BDB063118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50612918 IC50 >10000 nM Low DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1